Information card for entry 2022509

Structure parameters

• Chemical name: Poly[aqua[μ~3~-2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)benzoato-κ^3^<i>N</i>^4^:<i>N</i>^4'^:<i>O</i>]chloridomanganese(II)] monohydrate]
• Formula: C11 H11 Cl Mn N6 O4
• Calculated formula: C11 H11 Cl Mn N6 O4
• Title of publication: A three-dimensional manganese(II) coordination polymer with two functional properties: magnetism and photochemical detection
• Authors of publication: Zhao, Dan; An, Yanyan; Guo, Tingting; Yan, Juanzhi; Song, Danmei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 782 - 789
• a: 11.0241 ± 0.0014 Å
• b: 18.827 ± 0.003 Å
• c: 6.881 ± 0.0011 Å
• α: 90°
• β: 92.816 ± 0.004°
• γ: 90°
• Cell volume: 1426.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes